Sacubitril iso-propyl ester Impurity

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CAS Number

2459446-51-4

Synonyms

[1,1′-Biphenyl]-4-pentanoic acid, α-methyl-γ-[[4- (1-methylethoxy) -1,4-dioxobutyl]amino]-, (αR, γS) - (ACI) ; (2R,4S) -5- (Biphenyl-4-yl) -4-[ (3-carboxypropionyl) amino]-2- methylpentanoic acid iso-propyl ester

Molecular Formula

C25H31NO5

Molecular Weight

425.52

API Name

Sacubitril

Chemical Information

Valsartan Impurity 43

CAS Number	2459446-51-4
PubChem CID	151910763
IUPAC Name	(2R,4S)-2-methyl-4-[(4-oxo-4-propan-2-yloxybutanoyl)amino]-5-(4-phenylphenyl)pentanoic acid
Molecular Formula	C25H31NO5
Molecular Weight	425.5
XLogP	4.2
Topological Polar Surface Area	92.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	12
Heavy Atom Count	31
Formal Charge	0
Complexity	576

SMILES

C[C@H](C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)OC(C)C)C(=O)O

InChI

InChI=1S/C25H31NO5/c1-17(2)31-24(28)14-13-23(27)26-22(15-18(3)25(29)30)16-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-12,17-18,22H,13-16H2,1-3H3,(H,26,27)(H,29,30)/t18-,22+/m1/s1

InChIKey

SUSGLSGJNZTCOT-GCJKJVERSA-N

Chemical Structure

2D Structure

CAS: 2459446-51-4

CID: 151910763

Formula: C25H31NO5

MW: 425.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	425.5
XLogP3	4.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	12
Exact Mass	425.22022309
Monoisotopic Mass	425.22022309
Topological Polar Surface Area	92.7 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	576
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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CS-O-40925	Sacubitril Propyl Ester
167047	Valsartan n-Propyl Impurity Benzyl Ester
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TRC-H948130-500MG	N-[(1R,2S)-2-Hydroxy-3-[(2-methylpropyl)[(4-nitrophenyl)sulfonyl]amino]-1-(phenylmethyl)propyl]carbamic Acid 1,1-Dimethylethyl Ester (Darunavir Impurity)
sc-488827	N-[ (1R,2S) -2-Hydroxy-3-[ (2-methylpropyl) [ (4-nitrophenyl) sulfonyl]amino]-1- (phenylmethyl) propyl]carbamic Acid 1,1-Dimethylethyl Ester (Darunavir Impurity)
RM-E201901-01	Sacubitril Impurity A
IS181150-01	Sacubitril methyl ester
465805-01	Sacubitril Impurity 1
RM-E201915-01	Sacubitril Impurity O
RM-E201955-01	Sacubitril Impurity 55

Sacubitril iso-propyl ester Impurity

Chemical Information

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